N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate

C23H33N6O3S- — CID 164823146

About N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate

N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate (PubChem CID 164823146) has the molecular formula C23H33N6O3S- and a molecular weight of 473.62 g/mol. Its IUPAC name is N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate.

Molecular Properties

• Compound Name: N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
• PubChem CID: 164823146
• Molecular Formula: C23H33N6O3S-
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.23
• IUPAC Name: N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate
• SMILES: CC(C)n1cc(N(CCN(C)C)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)cn1
• InChI: InChI=1S/C23H34N6O3S/c1-16(2)28-15-19(14-24-28)29(12-11-27(3)4)33(31,32)26-23(30)25-22-20-9-5-7-17(20)13-18-8-6-10-21(18)22/h13-16H,5-12H2,1-4H3,(H2,25,26,30)/p-1
• InChIKey: JUZJZXKGHBJHBF-UHFFFAOYSA-M
• XLogP: 1.88
• TPSA: 105.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate?

The IUPAC name of N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate (CID 164823146) is N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate.

What is the SMILES notation for N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate?

The canonical SMILES for N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate is CC(C)n1cc(N(CCN(C)C)S(=O)(=O)/N=C(\[O-])Nc2c3c(cc4c2CCC4)CCC3)cn1.

What is the InChIKey of N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate?

The InChIKey is JUZJZXKGHBJHBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H34N6O3S/c1-16(2)28-15-19(14-24-28)29(12-11-27(3)4)33(31,32)26-23(30)25-22-20-9-5-7-17(20)13-18-8-6-10-21(18)22/h13-16H,5-12H2,1-4H3,(H2,25,26,30)/p-1.

What are the key properties of N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate?

N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate has a molecular weight of 473.62 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(dimethylamino)ethyl-(1-propan-2-ylpyrazol-4-yl)sulfamoyl]-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamimidate is sourced from PubChem (CID 164823146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).